(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione

C28H25BrClNO3 — CID 108718193

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108718193) has the molecular formula C28H25BrClNO3 and a molecular weight of 538.87 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108718193
• Molecular Formula: C28H25BrClNO3
• Molecular Weight: 538.87 g/mol
• Exact Mass: 537.07
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H25BrClNO3/c1-16-5-14-21(30)15-22(16)31-24(17-6-10-19(11-7-17)28(2,3)4)23(26(33)27(31)34)25(32)18-8-12-20(29)13-9-18/h5-15,24,32H,1-4H3/b25-23+
• InChIKey: PSHVYXHIYQFWOQ-WJTDDFOZSA-N
• XLogP: 7.33
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione (CID 108718193) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is PSHVYXHIYQFWOQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25BrClNO3/c1-16-5-14-21(30)15-22(16)31-24(17-6-10-19(11-7-17)28(2,3)4)23(26(33)27(31)34)25(32)18-8-12-20(29)13-9-18/h5-15,24,32H,1-4H3/b25-23+.

What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.87 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).